5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

C14H17BrClF4N3O — CID 120813796

IUPAC5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(Br)ccc1F
InChIInChI=1S/C14H16BrF4N3O.ClH/c15-9-1-2-11(16)10(7-9)13(23)21-8-12(14(17,18)19)22-5-3-20-4-6-22;/h1-2,7,12,20H,3-6,8H2,(H,21,23);1H
InChIKeyCLRKVBIPMPNUOZ-UHFFFAOYSA-N
MW434.66 g/mol
LogP2.58
Rot. Bonds4

About 5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride

5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (PubChem CID 120813796) has the molecular formula C14H17BrClF4N3O and a molecular weight of 434.66 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
PubChem CID120813796
Molecular FormulaC14H17BrClF4N3O
Molecular Weight434.66 g/mol
Exact Mass433.02
IUPAC Name5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
SMILESCl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(Br)ccc1F
InChIInChI=1S/C14H16BrF4N3O.ClH/c15-9-1-2-11(16)10(7-9)13(23)21-8-12(14(17,18)19)22-5-3-20-4-6-22;/h1-2,7,12,20H,3-6,8H2,(H,21,23);1H
InChIKeyCLRKVBIPMPNUOZ-UHFFFAOYSA-N
XLogP2.58
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.66
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811198
2-bromo-5-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120810815
5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811854
5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 120812658
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813497
2-chloro-4-fluoro-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813211
2-(methanesulfonamido)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813828
2,5-dichloro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 120811653
2,5-dimethyl-1-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 120813412
3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 120811604
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
2-(4-chlorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120811781

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The IUPAC name of 5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride (CID 120813796) is 5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for 5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for 5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1cc(Br)ccc1F.
What is the InChIKey of 5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
The InChIKey is CLRKVBIPMPNUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF4N3O.ClH/c15-9-1-2-11(16)10(7-9)13(23)21-8-12(14(17,18)19)22-5-3-20-4-6-22;/h1-2,7,12,20H,3-6,8H2,(H,21,23);1H.
What are the key properties of 5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride?
5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride has a molecular weight of 434.66 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 120813796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).